/*
 * @BEGIN LICENSE
 *
 * Psi4: an open-source quantum chemistry software package
 *
 * Copyright (c) 2007-2025 The Psi4 Developers.
 *
 * The copyrights for code used from other parties are included in
 * the corresponding files.
 *
 * This file is part of Psi4.
 *
 * Psi4 is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Lesser General Public License as published by
 * the Free Software Foundation, version 3.
 *
 * Psi4 is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License along
 * with Psi4; if not, write to the Free Software Foundation, Inc.,
 * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
 *
 * @END LICENSE
 */

/*! \file
    \ingroup CCENERGY
    \brief Enter brief description of file here
*/
#include "psi4/libdpd/dpd.h"
#include "Params.h"
#include "MOInfo.h"
#include "psi4/cc/ccwave.h"

namespace psi {
namespace ccenergy {

/* cc3_Wmbij(): Compute the Wmbij components of the
** T1-similarity-transformed Hamiltonian matrix, which is given in
** spin-orbitals as:
**
** Wmbij = <mb||ij> + P(ij) t_i^e <mb||ej> - t_n^b Wmnij + t_i^e t_j^f <mb||ef>
**
** where the Wmnij intermediate is described in cc3_Wmnij.c.
**
** TDC, Feb 2004
*/

void purge_Wmbij();

void CCEnergyWavefunction::cc3_Wmbij() {
    dpdbuf4 C, D, E, F, W, W1, Z, X, Z1;
    dpdfile2 t1, tia, tIA;

    if (params_.ref == 0) { /** RHF **/

        /* W(Mb,Ij) <-- <Mb|Ij> */
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 10, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_close(&E);

        global_dpd_->file2_init(&t1, PSIF_CC_OEI, 0, 0, 1, "tIA");

        /* W(Mb,Ij) <-- - t(n,b) W(Mn,Ij) */
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&W1, PSIF_CC3_HET1, 0, 0, 0, 0, 0, 0, "CC3 WMnIj (Mn,Ij)");
        global_dpd_->contract424(&W1, &t1, &W, 1, 0, 1, -1, 1);
        global_dpd_->buf4_close(&W1);
        global_dpd_->buf4_close(&W);

        /* W(Mb,Ij) <-- + t(j,e) <Mb|Ie) */
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
        global_dpd_->contract424(&C, &t1, &W, 3, 1, 0, 1, 1);
        global_dpd_->buf4_close(&C);
        global_dpd_->buf4_close(&W);

        /* Z(Mb,Ej) = <Mb|Ej> + t(j,f) * <Mb|Ef> */
        global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 10, 11, 10, 11, 0, "D <ij|ab> (ib,aj)");
        global_dpd_->buf4_copy(&D, PSIF_CC_TMP0, "CC3 ZMbEj (Mb,Ej)");
        global_dpd_->buf4_close(&D);
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 11, 10, 11, 0, "CC3 ZMbEj (Mb,Ej)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
        global_dpd_->contract424(&F, &t1, &Z, 3, 1, 0, 1, 1);
        global_dpd_->buf4_close(&F);
        global_dpd_->buf4_close(&Z);

        /* W(Mb,Ij) <-- t(I,E) * Z(Mb,Ej) */
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 11, 10, 11, 0, "CC3 ZMbEj (Mb,Ej)");
        global_dpd_->contract244(&t1, &Z, &W, 1, 2, 1, 1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 0, 10, "CC3 WMbIj (Ij,Mb)");
        global_dpd_->buf4_close(&W);

        global_dpd_->file2_close(&t1);

    }

    else if (params_.ref == 1) {
        /** W(MB,I>J) <--- <MB||IJ> **/
        /** W(mb,i>j) <--- <mb||ij> **/
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 2, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 10, 2, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 10, 2, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_close(&E);

        /** W(Mb,Ij) <--- <Mb|Ij> **/
        /** W(mB,iJ) <--- <mB|iJ> **/
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 10, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 10, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_close(&E);

        /**** Term II ****/

        global_dpd_->file2_init(&tIA, PSIF_CC_OEI, 0, 0, 1, "tIA");
        global_dpd_->file2_init(&tia, PSIF_CC_OEI, 0, 0, 1, "tia");

        /**** W(MB,I>J) <-- -ZMBJI <-- P(I/J)( -<JE||MB> * t1[I][E] ) ****/
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 0, 10, 0, 0, "Z (MB,JI)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
        global_dpd_->contract424(&C, &tIA, &Z, 1, 1, 0, -1, 0);
        global_dpd_->buf4_close(&C);

        global_dpd_->buf4_sort(&Z, PSIF_CC_TMP0, pqsr, 10, 0, "X (MB,IJ)");
        global_dpd_->buf4_init(&X, PSIF_CC_TMP0, 0, 10, 0, 10, 0, 0, "X (MB,IJ)");
        global_dpd_->buf4_axpy(&Z, &X, -1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_axpy(&X, &W, 1);
        global_dpd_->buf4_close(&X);
        global_dpd_->buf4_close(&W);

        /**** W(mb,i>j) <-- -Zmbji <-- P(i/j)( -<je||mb> * t1[i][e] ) ****/
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 0, 10, 0, 0, "Z (mb,ji)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
        global_dpd_->contract424(&C, &tia, &Z, 1, 1, 0, -1, 0);
        global_dpd_->buf4_close(&C);

        global_dpd_->buf4_sort(&Z, PSIF_CC_TMP0, pqsr, 10, 0, "X (mb,ij)");
        global_dpd_->buf4_init(&X, PSIF_CC_TMP0, 0, 10, 0, 10, 0, 0, "X (mb,ij)");
        global_dpd_->buf4_axpy(&Z, &X, -1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 2, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_axpy(&X, &W, 1);
        global_dpd_->buf4_close(&X);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- ( <Mb|Ej> * t1[I][E] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 10, 11, 10, 11, 0, "D <ij|ab> (ib,aj)");
        global_dpd_->contract244(&tIA, &D, &W, 1, 2, 1, 1, 1);
        global_dpd_->buf4_close(&D);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- ( <Mb|Ie> * t1[j][e] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
        global_dpd_->contract424(&C, &tia, &W, 3, 1, 0, 1, 1);
        global_dpd_->buf4_close(&C);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ( <mB|eJ> * t1[i][e] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 10, 11, 10, 11, 0, "D <ij|ab> (ib,aj)");
        global_dpd_->contract244(&tia, &D, &W, 1, 2, 1, 1.0, 1.0);
        global_dpd_->buf4_close(&D);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ( <mB|iE> * t1[J][E] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
        global_dpd_->contract424(&C, &tIA, &W, 3, 1, 0, 1.0, 1);
        global_dpd_->buf4_close(&C);
        global_dpd_->buf4_close(&W);

        /**** Term III ****/

        /**** W(MB,I>J) <-- ( t1[N][B] * W(MN,I>J) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 2, 10, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 0, 2, 2, 2, 0, "CC3 WMNIJ (M>N,I>J)");
        global_dpd_->contract424(&Z, &tIA, &W, 1, 0, 1, -1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mb,i>j) <-- ( t1[n][b] * W(mn,i>j) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 2, 10, 2, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 0, 2, 2, 2, 0, "CC3 Wmnij (m>n,i>j)");
        global_dpd_->contract424(&Z, &tia, &W, 1, 0, 1, -1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- ( t1[n][b] * W(Mn,Ij) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 0, 0, 0, 0, 0, "CC3 WMnIj (Mn,Ij)");
        global_dpd_->contract424(&Z, &tia, &W, 1, 0, 1, -1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ( t1[N][B] * W(mN,iJ) ****/

        global_dpd_->buf4_init(&Z1, PSIF_CC_TMP0, 0, 11, 0, 11, 0, 0, "Z (Bm,Ji)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 0, 0, 0, 0, 0, "CC3 WMnIj (Mn,Ij)");
        global_dpd_->contract244(&tIA, &Z, &Z1, 0, 0, 0, -1, 0);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_sort_axpy(&Z1, PSIF_CC3_HET1, qpsr, 10, 0, "CC3 WmBiJ (mB,iJ)", 1.0);
        global_dpd_->buf4_close(&Z1);

        /**** Term IV ****/

        /**** W(MB,I>J) <-- 0.5*P(I/J)XMBIJ <--- ( t1[I][E] * ZMBEJ ) <--  <MB||EF> * t1[J][F] ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 11, 10, 11, 0, "Z (MB,EJ)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
        global_dpd_->contract424(&F, &tIA, &Z, 3, 1, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->contract244(&tIA, &Z, &W, 1, 2, 1, 1.0, 1.0);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mb,i>j) <-- P(i/j) (Zmbif * t1[j][f]) <-- 0.5*( t1[i][e] * <mb||ef> ) ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 11, 10, 11, 0, "Z (mb,ej)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
        global_dpd_->contract424(&F, &tia, &Z, 3, 1, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 2, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->contract244(&tia, &Z, &W, 1, 2, 1, 1.0, 1.0);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- (ZIfMb * t1[j][f]) <--  t1[I][E] * <Mb|Ef> ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 10, 10, 10, 0, "Z (If,Mb)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
        global_dpd_->contract244(&tIA, &F, &Z, 1, 2, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->contract424(&Z, &tia, &W, 1, 1, 0, 1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ZiFmB * t1[J][F] <-- t1[i][e] * <mB|eF> ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 10, 10, 10, 10, 0, "Z (iF,mB)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
        global_dpd_->contract244(&tia, &F, &Z, 1, 2, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->contract424(&Z, &tIA, &W, 1, 1, 0, 1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /* do purge before sort */
        purge_Wmbij();

        /* do final sort to get (Ij,Mb) */
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 2, 10, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 2, 10, "CC3 WMBIJ (I>J,MB)");
        global_dpd_->buf4_close(&W);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 2, 10, 2, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 2, 10, "CC3 Wmbij (i>j,mb)");
        global_dpd_->buf4_close(&W);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 0, 10, "CC3 WMbIj (Ij,Mb)");
        global_dpd_->buf4_close(&W);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 0, 10, "CC3 WmBiJ (iJ,mB)");
        global_dpd_->buf4_close(&W);

        global_dpd_->file2_close(&tIA);
        global_dpd_->file2_close(&tia);
    }

    else if (params_.ref == 2) {
        /** W(MB,I>J) <--- <MB||IJ> **/
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 2, 20, 2, 20, 0, "E <IJ||KA> (I>J,KA)");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 20, 2, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_close(&E);

        /** W(mb,i>j) <--- <mb||ij> **/
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 12, 30, 12, 30, 0, "E <ij||ka> (i>j,ka)");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 30, 12, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_close(&E);

        /** W(Mb,Ij) <--- <Mb|Ij> **/
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 22, 24, 22, 24, 0, "E <Ij|Ka>");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 24, 22, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_close(&E);

        /** W(mB,iJ) <--- <mB|iJ> **/
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 23, 27, 23, 27, 0, "E <iJ|kA>");
        global_dpd_->buf4_sort(&E, PSIF_CC3_HET1, rspq, 27, 23, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_close(&E);

        /**** Term II ****/

        global_dpd_->file2_init(&tIA, PSIF_CC_OEI, 0, 0, 1, "tIA");
        global_dpd_->file2_init(&tia, PSIF_CC_OEI, 0, 2, 3, "tia");

        /**** W(MB,I>J) <-- -ZMBJI <-- P(I/J)( -<JE||MB> * t1[I][E] ) ****/
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 20, 0, 20, 0, 0, "Z (MB,JI)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 20, 20, 20, 20, 0, "C <IA||JB>");
        global_dpd_->contract424(&C, &tIA, &Z, 1, 1, 0, -1, 0);
        global_dpd_->buf4_close(&C);

        global_dpd_->buf4_sort(&Z, PSIF_CC_TMP0, pqsr, 20, 0, "X (MB,IJ)");
        global_dpd_->buf4_init(&X, PSIF_CC_TMP0, 0, 20, 0, 20, 0, 0, "X (MB,IJ)");
        global_dpd_->buf4_axpy(&Z, &X, -1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 20, 0, 20, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_axpy(&X, &W, 1);
        global_dpd_->buf4_close(&X);
        global_dpd_->buf4_close(&W);

        /**** W(mb,i>j) <-- -Zmbji <-- P(i/j)( -<je||mb> * t1[i][e] ) ****/
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 30, 10, 30, 10, 0, "Z (mb,ji)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 30, 30, 30, 30, 0, "C <ia||jb>");
        global_dpd_->contract424(&C, &tia, &Z, 1, 1, 0, -1, 0);
        global_dpd_->buf4_close(&C);

        global_dpd_->buf4_sort(&Z, PSIF_CC_TMP0, pqsr, 30, 10, "X (mb,ij)");
        global_dpd_->buf4_init(&X, PSIF_CC_TMP0, 0, 30, 10, 30, 10, 0, "X (mb,ij)");
        global_dpd_->buf4_axpy(&Z, &X, -1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 30, 10, 30, 12, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_axpy(&X, &W, 1);
        global_dpd_->buf4_close(&X);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- ( <Mb|Ej> * t1[I][E] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 24, 22, 24, 22, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 24, 26, 24, 26, 0, "D <Ij|Ab> (Ib,Aj)");
        global_dpd_->contract244(&tIA, &D, &W, 1, 2, 1, 1, 1);
        global_dpd_->buf4_close(&D);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- ( <Mb|Ie> * t1[j][e] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 24, 22, 24, 22, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 24, 24, 24, 24, 0, "C <Ia|Jb>");
        global_dpd_->contract424(&C, &tia, &W, 3, 1, 0, 1, 1);
        global_dpd_->buf4_close(&C);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ( <mB|eJ> * t1[i][e] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 27, 23, 27, 23, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 27, 25, 27, 25, 0, "D <iJ|aB> (iB,aJ)");
        global_dpd_->contract244(&tia, &D, &W, 1, 2, 1, 1.0, 1.0);
        global_dpd_->buf4_close(&D);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ( <mB|iE> * t1[J][E] ) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 27, 23, 27, 23, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 27, 27, 27, 27, 0, "C <iA|jB>");
        global_dpd_->contract424(&C, &tIA, &W, 3, 1, 0, 1.0, 1);
        global_dpd_->buf4_close(&C);
        global_dpd_->buf4_close(&W);

        /**** Term III ****/

        /**** W(MB,I>J) <-- ( t1[N][B] * W(MN,I>J) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 20, 2, 20, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 0, 2, 2, 2, 0, "CC3 WMNIJ (M>N,I>J)");
        global_dpd_->contract424(&Z, &tIA, &W, 1, 0, 1, -1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mb,i>j) <-- ( t1[n][b] * W(mn,i>j) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 30, 12, 30, 12, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 10, 12, 12, 12, 0, "CC3 Wmnij (m>n,i>j)");
        global_dpd_->contract424(&Z, &tia, &W, 1, 0, 1, -1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- ( t1[n][b] * W(Mn,Ij) ****/

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 24, 22, 24, 22, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 22, 22, 22, 22, 0, "CC3 WMnIj (Mn,Ij)");
        global_dpd_->contract424(&Z, &tia, &W, 1, 0, 1, -1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ( t1[N][B] * W(mN,iJ) ****/

        global_dpd_->buf4_init(&Z1, PSIF_CC_TMP0, 0, 26, 22, 26, 22, 0, "Z (Bm,Ji)");
        global_dpd_->buf4_init(&Z, PSIF_CC3_HET1, 0, 22, 22, 22, 22, 0, "CC3 WMnIj (Mn,Ij)");
        global_dpd_->contract244(&tIA, &Z, &Z1, 0, 0, 0, -1, 0);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_sort_axpy(&Z1, PSIF_CC3_HET1, qpsr, 27, 23, "CC3 WmBiJ (mB,iJ)", 1.0);
        global_dpd_->buf4_close(&Z1);

        /**** Term IV ****/

        /**** W(MB,I>J) <-- 0.5*P(I/J)XMBIJ <--- ( t1[I][E] * ZMBEJ ) <--  <MB||EF> * t1[J][F] ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 20, 21, 20, 21, 0, "Z (MB,EJ)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 20, 5, 20, 5, 1, "F <IA|BC>");
        global_dpd_->contract424(&F, &tIA, &Z, 3, 1, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 20, 0, 20, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->contract244(&tIA, &Z, &W, 1, 2, 1, 1.0, 1.0);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mb,i>j) <-- P(i/j) (Zmbif * t1[j][f]) <-- 0.5*( t1[i][e] * <mb||ef> ) ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 30, 31, 30, 31, 0, "Z (mb,ej)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 30, 15, 30, 15, 1, "F <ia|bc>");
        global_dpd_->contract424(&F, &tia, &Z, 3, 1, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 30, 10, 30, 12, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->contract244(&tia, &Z, &W, 1, 2, 1, 1.0, 1.0);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(Mb,Ij) <-- (ZIfMb * t1[j][f]) <--  t1[I][E] * <Mb|Ef> ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 24, 24, 24, 24, 0, "Z (If,Mb)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 24, 28, 24, 28, 0, "F <Ia|Bc>");
        global_dpd_->contract244(&tIA, &F, &Z, 1, 2, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 24, 22, 24, 22, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->contract424(&Z, &tia, &W, 1, 1, 0, 1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        /**** W(mB,iJ) <-- ZiFmB * t1[J][F] <-- t1[i][e] * <mB|eF> ****/

        global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, 0, 27, 27, 27, 27, 0, "Z (iF,mB)");
        global_dpd_->buf4_init(&F, PSIF_CC_FINTS, 0, 27, 29, 27, 29, 0, "F <iA|bC>");
        global_dpd_->contract244(&tia, &F, &Z, 1, 2, 0, 1, 0);
        global_dpd_->buf4_close(&F);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 27, 23, 27, 23, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->contract424(&Z, &tIA, &W, 1, 1, 0, 1, 1);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&W);

        global_dpd_->file2_close(&tIA);
        global_dpd_->file2_close(&tia);

        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 20, 2, 20, 2, 0, "CC3 WMBIJ (MB,I>J)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 2, 20, "CC3 WMBIJ (I>J,MB)");
        global_dpd_->buf4_close(&W);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 30, 12, 30, 12, 0, "CC3 Wmbij (mb,i>j)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 12, 30, "CC3 Wmbij (i>j,mb)");
        global_dpd_->buf4_close(&W);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 24, 22, 24, 22, 0, "CC3 WMbIj (Mb,Ij)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 22, 24, "CC3 WMbIj (Ij,Mb)");
        global_dpd_->buf4_close(&W);
        global_dpd_->buf4_init(&W, PSIF_CC3_HET1, 0, 27, 23, 27, 23, 0, "CC3 WmBiJ (mB,iJ)");
        global_dpd_->buf4_sort(&W, PSIF_CC3_HET1, rspq, 23, 27, "CC3 WmBiJ (iJ,mB)");
        global_dpd_->buf4_close(&W);
    }
}

void CCEnergyWavefunction::purge_Wmbij() {
    dpdfile4 W;
    int b, i, j, m;
    int B, I, J, M;
    int bsym, isym, jsym, msym;

    auto nirreps = moinfo_.nirreps;
    auto occpi = moinfo_.occpi;
    auto virtpi = moinfo_.virtpi;
    auto occ_off = moinfo_.occ_off;
    auto vir_off = moinfo_.vir_off;
    auto openpi = moinfo_.openpi;

    global_dpd_->file4_init(&W, PSIF_CC3_HET1, 0, 10, 2, "CC3 WMBIJ (MB,I>J)");
    for (int h = 0; h < nirreps; h++) {
        global_dpd_->file4_mat_irrep_init(&W, h);
        global_dpd_->file4_mat_irrep_rd(&W, h);
        for (int mb = 0; mb < W.params->rowtot[h]; mb++) {
            b = W.params->roworb[h][mb][1];
            bsym = W.params->qsym[b];
            B = b - vir_off[bsym];
            for (int ij = 0; ij < W.params->coltot[h]; ij++) {
                if (B >= (virtpi[bsym] - openpi[bsym])) W.matrix[h][mb][ij] = 0.0;
            }
        }
        global_dpd_->file4_mat_irrep_wrt(&W, h);
        global_dpd_->file4_mat_irrep_close(&W, h);
    }
    global_dpd_->file4_close(&W);

    global_dpd_->file4_init(&W, PSIF_CC3_HET1, 0, 10, 2, "CC3 Wmbij (mb,i>j)");
    for (int h = 0; h < nirreps; h++) {
        global_dpd_->file4_mat_irrep_init(&W, h);
        global_dpd_->file4_mat_irrep_rd(&W, h);
        for (int mb = 0; mb < W.params->rowtot[h]; mb++) {
            m = W.params->roworb[h][mb][0];
            msym = W.params->psym[m];
            M = m - occ_off[msym];
            for (int ij = 0; ij < W.params->coltot[h]; ij++) {
                i = W.params->colorb[h][ij][0];
                j = W.params->colorb[h][ij][1];
                isym = W.params->rsym[i];
                jsym = W.params->ssym[j];
                I = i - occ_off[isym];
                J = j - occ_off[jsym];
                if ((M >= (occpi[msym] - openpi[msym])) || (I >= (occpi[isym] - openpi[isym])) ||
                    (J >= (occpi[jsym] - openpi[jsym])))
                    W.matrix[h][mb][ij] = 0.0;
            }
        }
        global_dpd_->file4_mat_irrep_wrt(&W, h);
        global_dpd_->file4_mat_irrep_close(&W, h);
    }
    global_dpd_->file4_close(&W);

    global_dpd_->file4_init(&W, PSIF_CC3_HET1, 0, 10, 0, "CC3 WMbIj (Mb,Ij)");
    for (int h = 0; h < nirreps; h++) {
        global_dpd_->file4_mat_irrep_init(&W, h);
        global_dpd_->file4_mat_irrep_rd(&W, h);
        for (int mb = 0; mb < W.params->rowtot[h]; mb++) {
            for (int ij = 0; ij < W.params->coltot[h]; ij++) {
                j = W.params->colorb[h][ij][1];
                jsym = W.params->ssym[j];
                J = j - occ_off[jsym];
                if (J >= (occpi[jsym] - openpi[jsym])) W.matrix[h][mb][ij] = 0.0;
            }
        }
        global_dpd_->file4_mat_irrep_wrt(&W, h);
        global_dpd_->file4_mat_irrep_close(&W, h);
    }
    global_dpd_->file4_close(&W);

    global_dpd_->file4_init(&W, PSIF_CC3_HET1, 0, 10, 0, "CC3 WmBiJ (mB,iJ)");
    for (int h = 0; h < nirreps; h++) {
        global_dpd_->file4_mat_irrep_init(&W, h);
        global_dpd_->file4_mat_irrep_rd(&W, h);
        for (int mb = 0; mb < W.params->rowtot[h]; mb++) {
            m = W.params->roworb[h][mb][0];
            b = W.params->roworb[h][mb][1];
            msym = W.params->psym[m];
            bsym = W.params->qsym[b];
            M = m - occ_off[msym];
            B = b - vir_off[bsym];
            for (int ij = 0; ij < W.params->coltot[h]; ij++) {
                i = W.params->colorb[h][ij][0];
                isym = W.params->rsym[i];
                I = i - occ_off[isym];
                if ((M >= (occpi[msym] - openpi[msym])) || (B >= (virtpi[bsym] - openpi[bsym])) ||
                    (I >= (occpi[isym] - openpi[isym])))
                    W.matrix[h][mb][ij] = 0.0;
            }
        }
        global_dpd_->file4_mat_irrep_wrt(&W, h);
        global_dpd_->file4_mat_irrep_close(&W, h);
    }
    global_dpd_->file4_close(&W);
}

}  // namespace ccenergy
}  // namespace psi
